ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate

C22H27FN4O3 — CID 108854768

IUPACethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H27FN4O3/c1-2-30-22(29)17-7-9-25(10-8-17)16-18(15-24)21(28)27-13-11-26(12-14-27)20-5-3-19(23)4-6-20/h3-6,16-17H,2,7-14H2,1H3/b18-16-
InChIKeyLHIPJBHKIAMELL-VLGSPTGOSA-N
MW414.48 g/mol
LogP2.16
Rot. Bonds5

About ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 108854768) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID108854768
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nameethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H27FN4O3/c1-2-30-22(29)17-7-9-25(10-8-17)16-18(15-24)21(28)27-13-11-26(12-14-27)20-5-3-19(23)4-6-20/h3-6,16-17H,2,7-14H2,1H3/b18-16-
InChIKeyLHIPJBHKIAMELL-VLGSPTGOSA-N
XLogP2.16
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831242
(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854961
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020
ethyl 1-[(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831221
tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 108854768) is ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is LHIPJBHKIAMELL-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-2-30-22(29)17-7-9-25(10-8-17)16-18(15-24)21(28)27-13-11-26(12-14-27)20-5-3-19(23)4-6-20/h3-6,16-17H,2,7-14H2,1H3/b18-16-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 108854768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).